1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide

C16H21N3OS — CID 115443740

IUPAC1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
SMILESNCC1(C(=O)Nc2nc3ccccc3s2)CCCCCC1
InChIInChI=1S/C16H21N3OS/c17-11-16(9-5-1-2-6-10-16)14(20)19-15-18-12-7-3-4-8-13(12)21-15/h3-4,7-8H,1-2,5-6,9-11,17H2,(H,18,19,20)
InChIKeyFASDYEQRAACJGX-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.53
Rot. Bonds3

About 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide

1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide (PubChem CID 115443740) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
PubChem CID115443740
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
SMILESNCC1(C(=O)Nc2nc3ccccc3s2)CCCCCC1
InChIInChI=1S/C16H21N3OS/c17-11-16(9-5-1-2-6-10-16)14(20)19-15-18-12-7-3-4-8-13(12)21-15/h3-4,7-8H,1-2,5-6,9-11,17H2,(H,18,19,20)
InChIKeyFASDYEQRAACJGX-UHFFFAOYSA-N
XLogP3.53
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 115452221
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 104677484
N-(1,3-benzothiazol-2-yl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentane-1-carboxamide
CID 17464140
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
N-(1,3-benzothiazol-2-yl)-1-[2-(cyclopropylamino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 9193479
N-(1,3-benzothiazol-2-yl)-2-(1-hydroxycyclohexyl)acetamide
CID 111536402
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
1-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 115437795
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(aminomethyl)-N-(1,3-thiazol-2-yl)cycloheptane-1-carboxamide
CID 115443706

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide (CID 115443740) is 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide is NCC1(C(=O)Nc2nc3ccccc3s2)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide?
The InChIKey is FASDYEQRAACJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-11-16(9-5-1-2-6-10-16)14(20)19-15-18-12-7-3-4-8-13(12)21-15/h3-4,7-8H,1-2,5-6,9-11,17H2,(H,18,19,20).
What are the key properties of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide?
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 115443740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).